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Volumn 137, Issue 13, 2012, Pages

BDflex: A method for efficient treatment of molecular flexibility in calculating protein-ligand binding rate constants from Brownian dynamics simulations

(2) Greives, Nicholas a Zhou, Huan Xiang a

a Florida State University (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING POCKETS; BINDING RATE CONSTANTS; BROWNIAN DYNAMICS SIMULATIONS; COMPUTATIONAL COSTS; CONFORMATIONAL FLUCTUATIONS; DIFFUSION-CONTROLLED RATES; DIVIDING SURFACES; EFFICIENT TREATMENT; EXTERIOR PROBLEM; FLEXIBLE MOLECULES; INNER REGION; INTERIOR PROBLEM; LIGAND BINDING; MOLECULAR FLEXIBILITY; RADIATION BOUNDARY CONDITION; RIGID MOLECULES; SIMULATION TIME;

BOUNDARY CONDITIONS; BROWNIAN MOVEMENT; LIGANDS; MOLECULES; SURFACE REACTIONS;

RATE CONSTANTS;

LIGAND; PROTEIN;

ARTICLE; BINDING SITE; CHEMISTRY; KINETICS; MOLECULAR DYNAMICS; PLIABILITY;

BINDING SITES; KINETICS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PLIABILITY; PROTEINS;

EID: 84870177629 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.4756913 Document Type: Article

Times cited : (15)

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